Molecule card · MolClass #40723
17406997
17406997: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17406997Mitochondrial Fusion · compound_name
- MolClass ID
- 40723
- InChIKey
- KLCZUTHBIKPLMC-UHFFFAOYSA-N
- Canonical SMILES
- CCCCn2nc1cc(ccc1c2(OCC))C(=O)NCc3ccco3
- Standard InChI
- InChI=1S/C19H23N3O3/c1-3-5-10-22-19(24-4-2)16-9-8-14(12-17(16)21-22)18(23)20-13-15-7-6-11-25-15/h6-9,11-12H,3-5,10,13H2,1-2H3,(H,20,23)
- Stored Murcko scaffold
- n1[nH]cc2ccc([CH]NCc3occc3)cc12
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.257
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 17406997